Discover n-gao/pesnet Open Source project by Nicholas Gao (@n-gao)

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Rank 1,084,038 (Top 22 %)
Language
Python
License
Other
Created about 3 years ago
Updated over 1 year ago

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Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-free Inference ob Ab-Initio Potential Energy Surface Networks" (ICLR 2023)

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n-gao/pesnet

n-gao

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